hexanoate;tris(propan-2-ol);zirconium

C15H35O5Zr- — CID 87234011

IUPAChexanoate;tris(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CC(C)O.CCCCCC(=O)[O-].[Zr]
InChIInChI=1S/C6H12O2.3C3H8O.Zr/c1-2-3-4-5-6(7)8;3*1-3(2)4;/h2-5H2,1H3,(H,7,8);3*3-4H,1-2H3;/p-1
InChIKeyBTXIVPASBLFBJY-UHFFFAOYSA-M
MW386.66 g/mol
LogP1.48
Rot. Bonds4

About hexanoate;tris(propan-2-ol);zirconium

hexanoate;tris(propan-2-ol);zirconium (PubChem CID 87234011) has the molecular formula C15H35O5Zr- and a molecular weight of 386.66 g/mol. Its IUPAC name is hexanoate;tris(propan-2-ol);zirconium.

Molecular Properties

Compound Namehexanoate;tris(propan-2-ol);zirconium
PubChem CID87234011
Molecular FormulaC15H35O5Zr-
Molecular Weight386.66 g/mol
Exact Mass385.15
IUPAC Namehexanoate;tris(propan-2-ol);zirconium
SMILESCC(C)O.CC(C)O.CC(C)O.CCCCCC(=O)[O-].[Zr]
InChIInChI=1S/C6H12O2.3C3H8O.Zr/c1-2-3-4-5-6(7)8;3*1-3(2)4;/h2-5H2,1H3,(H,7,8);3*3-4H,1-2H3;/p-1
InChIKeyBTXIVPASBLFBJY-UHFFFAOYSA-M
XLogP1.48
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.66
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexanoate;tris(propan-2-ol);zirconium?
The IUPAC name of hexanoate;tris(propan-2-ol);zirconium (CID 87234011) is hexanoate;tris(propan-2-ol);zirconium.
What is the SMILES notation for hexanoate;tris(propan-2-ol);zirconium?
The canonical SMILES for hexanoate;tris(propan-2-ol);zirconium is CC(C)O.CC(C)O.CC(C)O.CCCCCC(=O)[O-].[Zr].
What is the InChIKey of hexanoate;tris(propan-2-ol);zirconium?
The InChIKey is BTXIVPASBLFBJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.3C3H8O.Zr/c1-2-3-4-5-6(7)8;3*1-3(2)4;/h2-5H2,1H3,(H,7,8);3*3-4H,1-2H3;/p-1.
What are the key properties of hexanoate;tris(propan-2-ol);zirconium?
hexanoate;tris(propan-2-ol);zirconium has a molecular weight of 386.66 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoate;tris(propan-2-ol);zirconium is sourced from PubChem (CID 87234011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).